REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3n4p_1_C DATA FIRST_RESID 429 DATA SEQUENCE LITDQSREEF DILRYSTLNT NAYDYFGKTL YVYLDPAXXX XXXASGTGVA DATA SEQUENCE AVGAYRHQFL IYGLEHFFLR DLSESSEVAI AECAAHMIIS VLSLHPYLDE DATA SEQUENCE LRIAVEGNTN QAAAVRIACL IRQSVQSSTL IRVLFYHTPD QNHIEQPFYL DATA SEQUENCE MGRDKALAVE QFISRFNSGY IKASQELVSY TIKLSHDPIE YLLEQIQNLX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SDDLIIAVIM ATYLCDDIHA IRFRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 429 L HA 0.000 nan 4.340 nan 0.000 0.249 429 L C 0.000 176.872 176.870 0.003 0.000 1.165 429 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 429 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 430 I N 1.584 122.158 120.570 0.008 0.000 2.488 430 I HA 0.658 4.829 4.170 0.001 0.000 0.299 430 I C 0.769 176.929 176.117 0.071 0.000 0.984 430 I CA 0.158 61.491 61.300 0.055 0.000 1.250 430 I CB 1.917 39.954 38.000 0.063 0.000 1.389 430 I HN 0.712 nan 8.210 nan 0.000 0.488 431 T N 0.949 115.556 114.554 0.087 0.000 2.813 431 T HA 0.165 4.515 4.350 0.001 0.000 0.297 431 T C 0.566 175.319 174.700 0.088 0.000 1.036 431 T CA -0.197 61.942 62.100 0.066 0.000 1.044 431 T CB 0.775 69.670 68.868 0.045 0.000 0.993 431 T HN 0.712 nan 8.240 nan 0.000 0.535 432 D N -0.456 119.981 120.400 0.063 0.000 2.271 432 D HA -0.040 4.600 4.640 0.001 0.000 0.206 432 D C 2.058 178.396 176.300 0.064 0.000 0.967 432 D CA 0.735 54.776 54.000 0.068 0.000 0.867 432 D CB -0.026 40.802 40.800 0.046 0.000 0.960 432 D HN 0.811 nan 8.370 nan 0.000 0.509 433 Q N 0.776 120.601 119.800 0.043 0.000 2.119 433 Q HA -0.127 4.213 4.340 0.001 0.000 0.201 433 Q C 1.951 177.961 176.000 0.017 0.000 0.972 433 Q CA 1.926 57.744 55.803 0.026 0.000 0.847 433 Q CB 0.069 28.813 28.738 0.010 0.000 0.903 433 Q HN 0.171 nan 8.270 nan 0.000 0.433 434 S N -0.593 115.112 115.700 0.008 0.000 2.436 434 S HA -0.041 4.429 4.470 0.001 0.000 0.228 434 S C 1.785 176.375 174.600 -0.016 0.000 1.014 434 S CA 0.394 58.537 58.200 -0.094 0.000 0.950 434 S CB -0.139 62.966 63.200 -0.158 0.000 0.784 434 S HN 0.368 nan 8.310 nan 0.000 0.504 435 R N 0.893 121.511 120.500 0.196 0.000 2.075 435 R HA 0.039 4.380 4.340 0.001 0.000 0.232 435 R C 2.484 178.931 176.300 0.245 0.000 1.126 435 R CA 1.593 57.890 56.100 0.328 0.000 0.963 435 R CB -0.282 30.167 30.300 0.249 0.000 0.858 435 R HN 0.547 nan 8.270 nan 0.000 0.435 436 E N 0.784 121.065 120.200 0.136 0.000 2.158 436 E HA -0.133 4.218 4.350 0.001 0.000 0.191 436 E C 1.518 178.155 176.600 0.061 0.000 0.982 436 E CA 1.001 57.456 56.400 0.091 0.000 0.823 436 E CB 0.265 29.999 29.700 0.056 0.000 0.766 436 E HN 0.265 nan 8.360 nan 0.000 0.468 437 E N -0.760 119.466 120.200 0.043 0.000 2.158 437 E HA -0.111 4.239 4.350 0.001 0.000 0.191 437 E C 1.472 178.083 176.600 0.018 0.000 0.982 437 E CA 0.422 56.824 56.400 0.002 0.000 0.823 437 E CB -0.099 29.585 29.700 -0.027 0.000 0.766 437 E HN 0.291 nan 8.360 nan 0.000 0.468 438 F N 1.757 121.657 119.950 -0.084 0.000 2.269 438 F HA -0.186 4.342 4.527 0.001 0.000 0.301 438 F C 1.736 177.554 175.800 0.030 0.000 1.082 438 F CA 1.360 59.331 58.000 -0.049 0.000 1.360 438 F CB 0.129 39.122 39.000 -0.012 0.000 1.041 438 F HN -0.068 nan 8.300 nan 0.000 0.512 439 D N 0.170 120.567 120.400 -0.005 0.000 2.201 439 D HA -0.066 4.574 4.640 0.001 0.000 0.209 439 D C 2.033 178.281 176.300 -0.087 0.000 0.961 439 D CA 1.643 55.609 54.000 -0.056 0.000 0.861 439 D CB -0.104 40.730 40.800 0.057 0.000 0.997 439 D HN 0.478 nan 8.370 nan 0.000 0.486 440 I N -2.304 118.230 120.570 -0.060 0.000 4.057 440 I HA 0.281 4.451 4.170 0.001 0.000 0.334 440 I C -0.327 175.735 176.117 -0.092 0.000 1.308 440 I CA -0.026 61.239 61.300 -0.059 0.000 1.125 440 I CB 0.517 38.500 38.000 -0.029 0.000 1.034 440 I HN -0.216 nan 8.210 nan 0.000 0.401 441 L N 3.561 124.708 121.223 -0.127 0.000 2.366 441 L HA 0.544 4.884 4.340 0.001 0.000 0.266 441 L C -0.699 176.016 176.870 -0.259 0.000 1.010 441 L CA -0.287 54.445 54.840 -0.180 0.000 0.879 441 L CB 1.072 43.026 42.059 -0.176 0.000 1.228 441 L HN 0.191 nan 8.230 nan 0.000 0.439 442 R N 2.377 122.726 120.500 -0.250 0.000 2.599 442 R HA 0.408 4.748 4.340 0.001 0.000 0.295 442 R C -1.254 174.897 176.300 -0.249 0.000 0.963 442 R CA -0.963 54.995 56.100 -0.236 0.000 0.883 442 R CB 1.889 32.103 30.300 -0.142 0.000 1.171 442 R HN 0.264 nan 8.270 nan 0.000 0.450 443 Y N 0.942 121.203 120.300 -0.065 0.000 2.605 443 Y HA -0.057 4.493 4.550 0.001 0.000 0.336 443 Y C 1.144 177.056 175.900 0.020 0.000 1.111 443 Y CA 0.489 58.558 58.100 -0.052 0.000 1.422 443 Y CB 0.856 39.254 38.460 -0.103 0.000 1.193 443 Y HN 0.462 nan 8.280 nan 0.000 0.526 444 S N 2.610 118.416 115.700 0.175 0.000 3.489 444 S HA 0.025 4.496 4.470 0.001 0.000 0.227 444 S C 1.283 175.996 174.600 0.189 0.000 1.360 444 S CA -0.193 58.093 58.200 0.144 0.000 0.934 444 S CB -0.448 62.798 63.200 0.076 0.000 1.410 444 S HN 0.893 nan 8.310 nan 0.000 0.483 445 T N 1.964 116.665 114.554 0.245 0.000 2.915 445 T HA -0.034 4.316 4.350 0.001 0.000 0.269 445 T C 1.732 176.535 174.700 0.171 0.000 1.071 445 T CA 0.709 62.950 62.100 0.234 0.000 1.132 445 T CB -0.424 68.611 68.868 0.277 0.000 0.878 445 T HN 0.569 nan 8.240 nan 0.000 0.479 446 L N 1.141 122.437 121.223 0.121 0.000 2.261 446 L HA -0.088 4.252 4.340 0.001 0.000 0.216 446 L C 2.644 179.562 176.870 0.079 0.000 1.114 446 L CA 0.959 55.842 54.840 0.072 0.000 0.777 446 L CB -0.693 41.384 42.059 0.030 0.000 0.910 446 L HN 0.317 nan 8.230 nan 0.000 0.440 447 N N -0.464 118.291 118.700 0.092 0.000 2.331 447 N HA -0.053 4.687 4.740 0.001 0.000 0.180 447 N C 0.815 176.366 175.510 0.068 0.000 1.019 447 N CA 1.139 54.233 53.050 0.073 0.000 0.881 447 N CB -0.092 38.439 38.487 0.073 0.000 0.972 447 N HN 0.413 nan 8.380 nan 0.000 0.435 448 T N -1.927 112.682 114.554 0.092 0.000 2.943 448 T HA 0.407 4.757 4.350 0.001 0.000 0.284 448 T C 0.322 174.996 174.700 -0.042 0.000 1.015 448 T CA -0.774 61.347 62.100 0.035 0.000 1.042 448 T CB 1.521 70.434 68.868 0.075 0.000 1.055 448 T HN -0.007 nan 8.240 nan 0.000 0.500 449 N N -0.146 118.424 118.700 -0.216 0.000 2.282 449 N HA 0.409 5.149 4.740 0.001 0.000 0.240 449 N C -0.389 174.586 175.510 -0.891 0.000 1.182 449 N CA -0.439 52.273 53.050 -0.563 0.000 0.874 449 N CB 0.649 39.001 38.487 -0.225 0.000 1.126 449 N HN 0.788 nan 8.380 nan 0.000 0.516 450 A N 0.587 123.050 122.820 -0.595 0.000 2.322 450 A HA 0.331 4.652 4.320 0.001 0.000 0.327 450 A C -0.517 176.995 177.584 -0.121 0.000 1.394 450 A CA -0.448 51.396 52.037 -0.321 0.000 0.921 450 A CB -0.235 18.734 19.000 -0.051 0.000 1.153 450 A HN 0.420 nan 8.150 nan 0.000 0.523 451 Y N 0.774 121.152 120.300 0.130 0.000 2.507 451 Y HA 0.042 4.592 4.550 0.001 0.000 0.254 451 Y C 0.867 176.851 175.900 0.140 0.000 1.171 451 Y CA -0.351 57.828 58.100 0.131 0.000 1.238 451 Y CB 0.284 38.694 38.460 -0.084 0.000 1.148 451 Y HN 0.689 nan 8.280 nan 0.000 0.525 452 D N 0.089 120.583 120.400 0.157 0.000 2.158 452 D HA -0.244 4.396 4.640 0.001 0.000 0.197 452 D C 0.816 176.930 176.300 -0.311 0.000 0.995 452 D CA 1.808 55.719 54.000 -0.149 0.000 0.846 452 D CB -0.423 40.156 40.800 -0.369 0.000 0.941 452 D HN 0.476 nan 8.370 nan 0.000 0.456 453 Y N -1.127 119.141 120.300 -0.053 0.000 2.466 453 Y HA 0.233 4.784 4.550 0.001 0.000 0.272 453 Y C 0.160 175.806 175.900 -0.423 0.000 1.169 453 Y CA -0.575 57.331 58.100 -0.324 0.000 1.285 453 Y CB -0.202 37.928 38.460 -0.550 0.000 1.078 453 Y HN -0.179 nan 8.280 nan 0.000 0.523 454 F N 0.754 120.703 119.950 -0.002 0.000 2.412 454 F HA 0.435 4.962 4.527 0.000 0.000 0.348 454 F C 1.234 177.030 175.800 -0.006 0.000 1.102 454 F CA -0.906 57.085 58.000 -0.014 0.000 1.196 454 F CB 0.537 39.283 39.000 -0.423 0.000 1.144 454 F HN -0.053 nan 8.300 nan 0.000 0.541 455 G N 2.207 111.147 108.800 0.234 0.000 2.606 455 G HA2 0.248 4.209 3.960 0.001 0.000 0.252 455 G HA3 0.248 4.209 3.960 0.001 0.000 0.252 455 G C 0.270 175.337 174.900 0.278 0.000 1.206 455 G CA -0.538 44.674 45.100 0.186 0.000 0.861 455 G HN 0.768 nan 8.290 nan 0.000 0.561 456 K N -0.767 119.742 120.400 0.181 0.000 2.373 456 K HA 0.133 4.453 4.320 0.001 0.000 0.200 456 K C 0.423 177.040 176.600 0.029 0.000 1.054 456 K CA 0.202 56.574 56.287 0.141 0.000 1.065 456 K CB 0.804 33.356 32.500 0.086 0.000 0.886 456 K HN 0.406 nan 8.250 nan 0.000 0.546 457 T N 1.439 116.009 114.554 0.026 0.000 2.875 457 T HA 0.305 4.655 4.350 0.001 0.000 0.284 457 T C -0.717 173.920 174.700 -0.104 0.000 0.995 457 T CA -0.451 61.565 62.100 -0.140 0.000 1.060 457 T CB 1.399 70.076 68.868 -0.318 0.000 0.967 457 T HN 0.022 nan 8.240 nan 0.000 0.476 458 L N 3.755 124.843 121.223 -0.226 0.000 2.287 458 L HA 0.474 4.815 4.340 0.001 0.000 0.287 458 L C -1.337 175.407 176.870 -0.209 0.000 1.022 458 L CA -0.840 53.943 54.840 -0.096 0.000 0.814 458 L CB 0.672 42.647 42.059 -0.141 0.000 1.217 458 L HN 0.695 nan 8.230 nan 0.000 0.420 459 Y N 3.555 123.871 120.300 0.027 0.000 2.330 459 Y HA 0.481 5.031 4.550 0.000 0.000 0.336 459 Y C 0.069 176.007 175.900 0.064 0.000 1.036 459 Y CA -0.512 57.584 58.100 -0.006 0.000 1.125 459 Y CB 1.952 40.432 38.460 0.034 0.000 1.194 459 Y HN 0.170 nan 8.280 nan 0.000 0.469 460 V N 4.331 124.346 119.914 0.169 0.000 2.656 460 V HA 0.338 4.459 4.120 0.001 0.000 0.307 460 V C -1.392 174.850 176.094 0.248 0.000 1.051 460 V CA -1.230 61.178 62.300 0.179 0.000 0.893 460 V CB 1.871 33.743 31.823 0.082 0.000 0.999 460 V HN 0.647 nan 8.190 nan 0.000 0.426 461 Y N 6.231 126.609 120.300 0.129 0.000 2.446 461 Y HA 0.855 5.406 4.550 0.001 0.000 0.345 461 Y C -0.773 175.197 175.900 0.116 0.000 0.984 461 Y CA -0.802 57.377 58.100 0.132 0.000 1.058 461 Y CB 1.750 40.280 38.460 0.116 0.000 1.220 461 Y HN 0.678 nan 8.280 nan 0.000 0.455 462 L N 2.199 123.141 121.223 -0.469 0.000 2.403 462 L HA 0.783 5.123 4.340 0.001 0.000 0.253 462 L C -1.919 174.618 176.870 -0.556 0.000 1.045 462 L CA -1.055 53.576 54.840 -0.348 0.000 0.845 462 L CB 2.445 44.456 42.059 -0.080 0.000 1.447 462 L HN 0.544 nan 8.230 nan 0.000 0.411 463 D N 0.725 120.985 120.400 -0.233 0.000 2.364 463 D HA 0.490 5.130 4.640 0.001 0.000 0.251 463 D C -2.705 173.575 176.300 -0.034 0.000 1.282 463 D CA -1.326 52.586 54.000 -0.146 0.000 0.927 463 D CB 1.566 42.357 40.800 -0.015 0.000 1.267 463 D HN 0.353 nan 8.370 nan 0.000 0.531 464 P HA 0.373 nan 4.420 nan 0.000 0.267 464 P C -0.902 176.415 177.300 0.028 0.000 1.200 464 P CA -0.118 62.992 63.100 0.017 0.000 0.772 464 P CB 1.111 32.816 31.700 0.008 0.000 0.855 473 S N -0.397 115.383 115.700 0.135 0.000 2.666 473 S HA 0.512 4.982 4.470 0.001 0.000 0.239 473 S C 1.022 175.710 174.600 0.147 0.000 1.031 473 S CA 1.187 59.497 58.200 0.184 0.000 1.015 473 S CB 0.213 63.489 63.200 0.127 0.000 0.981 473 S HN 2.362 nan 8.310 nan 0.000 0.547 474 G N 0.356 109.134 108.800 -0.038 0.000 2.712 474 G HA2 -0.025 3.935 3.960 0.001 0.000 0.686 474 G HA3 -0.025 3.935 3.960 0.001 0.000 0.686 474 G C -0.646 174.225 174.900 -0.050 0.000 1.321 474 G CA -0.467 44.396 45.100 -0.395 0.000 0.813 474 G HN 0.466 nan 8.290 nan 0.000 0.599 475 T N 1.497 116.059 114.554 0.015 0.000 2.772 475 T HA 0.660 5.010 4.350 0.001 0.000 0.288 475 T C 0.842 175.631 174.700 0.148 0.000 0.994 475 T CA 0.495 62.663 62.100 0.114 0.000 0.951 475 T CB 1.409 70.392 68.868 0.191 0.000 0.933 475 T HN 1.434 nan 8.240 nan 0.000 0.447 476 G N 1.992 110.831 108.800 0.064 0.000 2.377 476 G HA2 0.602 4.563 3.960 0.001 0.000 0.299 476 G HA3 0.602 4.563 3.960 0.001 0.000 0.299 476 G C -0.964 173.997 174.900 0.102 0.000 1.150 476 G CA -0.388 44.734 45.100 0.035 0.000 0.847 476 G HN 0.660 nan 8.290 nan 0.000 0.501 477 V N 0.453 120.443 119.914 0.126 0.000 2.808 477 V HA 0.845 4.966 4.120 0.001 0.000 0.308 477 V C 0.008 176.200 176.094 0.163 0.000 1.099 477 V CA -0.658 61.727 62.300 0.141 0.000 0.920 477 V CB 1.460 33.353 31.823 0.117 0.000 1.014 477 V HN 1.287 nan 8.190 nan 0.000 0.425 478 A N 2.759 125.695 122.820 0.193 0.000 2.539 478 A HA 1.034 5.354 4.320 0.001 0.000 0.296 478 A C -0.762 176.945 177.584 0.206 0.000 1.073 478 A CA -0.252 51.898 52.037 0.188 0.000 0.700 478 A CB 2.093 21.196 19.000 0.172 0.000 1.296 478 A HN 1.817 nan 8.150 nan 0.000 0.405 479 A N 0.692 123.640 122.820 0.213 0.000 2.353 479 A HA 0.766 5.086 4.320 0.001 0.000 0.299 479 A C -0.470 177.298 177.584 0.307 0.000 1.089 479 A CA -0.041 52.138 52.037 0.236 0.000 0.736 479 A CB 0.952 20.069 19.000 0.196 0.000 1.195 479 A HN 2.323 nan 8.150 nan 0.000 0.447 480 V N -0.156 119.969 119.914 0.353 0.000 3.078 480 V HA 1.067 5.187 4.120 0.001 0.000 0.311 480 V C 0.018 176.412 176.094 0.499 0.000 1.138 480 V CA 0.079 62.603 62.300 0.374 0.000 1.007 480 V CB 1.477 33.487 31.823 0.313 0.000 1.045 480 V HN 1.776 nan 8.190 nan 0.000 0.432 481 G N 0.329 109.413 108.800 0.474 0.000 2.721 481 G HA2 0.868 4.829 3.960 0.001 0.000 0.296 481 G HA3 0.868 4.829 3.960 0.001 0.000 0.296 481 G C -0.844 174.231 174.900 0.292 0.000 1.383 481 G CA -0.415 44.990 45.100 0.509 0.000 0.788 481 G HN 1.622 nan 8.290 nan 0.000 0.500 482 A N -0.902 122.029 122.820 0.184 0.000 2.316 482 A HA 0.707 5.028 4.320 0.001 0.000 0.284 482 A C -1.320 176.261 177.584 -0.006 0.000 1.115 482 A CA -0.385 51.589 52.037 -0.104 0.000 0.812 482 A CB 0.766 19.644 19.000 -0.202 0.000 1.064 482 A HN 1.463 nan 8.150 nan 0.000 0.489 483 Y N 2.461 122.560 120.300 -0.335 0.000 2.386 483 Y HA 0.507 5.057 4.550 0.001 0.000 0.334 483 Y C 0.716 176.314 175.900 -0.504 0.000 1.002 483 Y CA -0.585 57.232 58.100 -0.472 0.000 1.068 483 Y CB 0.997 39.040 38.460 -0.695 0.000 1.203 483 Y HN 1.100 nan 8.280 nan 0.000 0.443 484 R N 1.635 121.523 120.500 -1.020 0.000 3.657 484 R HA -0.320 4.020 4.340 0.001 0.000 0.533 484 R C 0.671 176.673 176.300 -0.496 0.000 0.241 484 R CA 1.976 57.650 56.100 -0.710 0.000 1.659 484 R CB -1.258 28.509 30.300 -0.888 0.000 0.920 484 R HN 0.990 nan 8.270 nan 0.000 0.599 485 H N 1.719 120.544 119.070 -0.408 0.000 2.538 485 H HA 0.258 4.814 4.556 0.000 0.000 0.286 485 H C 0.051 175.100 175.328 -0.465 0.000 1.035 485 H CA 0.032 55.831 56.048 -0.415 0.000 1.169 485 H CB 0.204 29.714 29.762 -0.420 0.000 1.417 485 H HN 0.321 nan 8.280 nan 0.000 0.567 486 Q N 0.301 119.705 119.800 -0.659 0.000 2.240 486 Q HA 0.453 4.794 4.340 0.001 0.000 0.260 486 Q C -1.213 174.561 176.000 -0.376 0.000 1.018 486 Q CA -0.937 54.649 55.803 -0.361 0.000 0.898 486 Q CB 1.928 30.528 28.738 -0.231 0.000 1.301 486 Q HN 0.133 nan 8.270 nan 0.000 0.469 487 F N 0.871 120.846 119.950 0.042 0.000 2.458 487 F HA 0.429 4.956 4.527 0.000 0.000 0.336 487 F C -0.306 175.535 175.800 0.069 0.000 1.114 487 F CA -0.643 57.399 58.000 0.070 0.000 0.987 487 F CB 1.079 40.143 39.000 0.106 0.000 1.130 487 F HN 0.178 nan 8.300 nan 0.000 0.458 488 L N 4.613 125.902 121.223 0.111 0.000 2.317 488 L HA 0.563 4.903 4.340 0.001 0.000 0.281 488 L C -0.715 176.062 176.870 -0.156 0.000 1.024 488 L CA -0.840 53.959 54.840 -0.069 0.000 0.810 488 L CB 1.658 43.523 42.059 -0.323 0.000 1.240 488 L HN 0.546 nan 8.230 nan 0.000 0.427 489 I N 4.207 124.746 120.570 -0.051 0.000 2.297 489 I HA 0.065 4.236 4.170 0.001 0.000 0.291 489 I C -0.352 175.724 176.117 -0.067 0.000 1.033 489 I CA -0.084 61.239 61.300 0.038 0.000 1.253 489 I CB 0.875 39.000 38.000 0.208 0.000 1.396 489 I HN 0.603 nan 8.210 nan 0.000 0.476 490 Y N 4.447 124.816 120.300 0.116 0.000 2.503 490 Y HA 0.370 4.920 4.550 0.001 0.000 0.277 490 Y C 1.377 177.322 175.900 0.073 0.000 1.102 490 Y CA -0.263 57.870 58.100 0.054 0.000 1.261 490 Y CB 0.583 39.011 38.460 -0.053 0.000 1.096 490 Y HN 0.546 nan 8.280 nan 0.000 0.546 491 G N -0.205 108.735 108.800 0.233 0.000 2.733 491 G HA2 0.624 4.584 3.960 0.001 0.000 0.297 491 G HA3 0.624 4.584 3.960 0.001 0.000 0.297 491 G C -2.020 172.975 174.900 0.157 0.000 1.422 491 G CA -0.603 44.595 45.100 0.163 0.000 0.942 491 G HN -0.046 nan 8.290 nan 0.000 0.510 492 L N 0.989 122.293 121.223 0.135 0.000 2.455 492 L HA 0.619 4.959 4.340 0.001 0.000 0.264 492 L C -1.014 175.948 176.870 0.153 0.000 0.968 492 L CA -0.923 54.009 54.840 0.154 0.000 0.827 492 L CB 2.651 44.814 42.059 0.173 0.000 1.317 492 L HN 0.396 nan 8.230 nan 0.000 0.407 493 E N 1.176 121.481 120.200 0.174 0.000 2.367 493 E HA 0.384 4.734 4.350 0.001 0.000 0.273 493 E C -1.580 175.178 176.600 0.264 0.000 0.903 493 E CA -0.646 55.879 56.400 0.208 0.000 0.764 493 E CB 3.106 32.925 29.700 0.198 0.000 1.252 493 E HN 0.567 nan 8.360 nan 0.000 0.446 494 H N 1.675 120.831 119.070 0.144 0.000 3.092 494 H HA 0.325 4.881 4.556 0.000 0.000 0.308 494 H C -1.550 173.777 175.328 -0.002 0.000 1.047 494 H CA -0.576 55.512 56.048 0.067 0.000 1.466 494 H CB 0.555 30.406 29.762 0.148 0.000 1.597 494 H HN 0.322 nan 8.280 nan 0.000 0.512 495 F N 6.287 126.179 119.950 -0.097 0.000 2.411 495 F HA 0.395 4.922 4.527 0.000 0.000 0.352 495 F C -1.768 173.824 175.800 -0.346 0.000 1.123 495 F CA -0.844 57.087 58.000 -0.116 0.000 1.044 495 F CB 0.392 39.394 39.000 0.003 0.000 1.135 495 F HN 0.309 nan 8.300 nan 0.000 0.461 496 F N 6.520 126.066 119.950 -0.672 0.000 2.415 496 F HA 0.426 4.953 4.527 0.000 0.000 0.348 496 F C -0.265 175.021 175.800 -0.857 0.000 1.119 496 F CA -0.867 56.788 58.000 -0.575 0.000 1.069 496 F CB 1.143 39.934 39.000 -0.347 0.000 1.124 496 F HN 0.220 nan 8.300 nan 0.000 0.472 497 L N 4.813 125.782 121.223 -0.423 0.000 2.530 497 L HA 0.148 4.488 4.340 0.001 0.000 0.273 497 L C 1.538 178.334 176.870 -0.123 0.000 1.141 497 L CA 0.217 54.899 54.840 -0.264 0.000 0.905 497 L CB 0.287 42.322 42.059 -0.040 0.000 1.202 497 L HN 0.687 nan 8.230 nan 0.000 0.473 498 R N 0.740 121.177 120.500 -0.105 0.000 2.334 498 R HA 0.194 4.534 4.340 0.001 0.000 0.216 498 R C -0.728 175.567 176.300 -0.008 0.000 0.905 498 R CA -0.189 55.883 56.100 -0.047 0.000 1.064 498 R CB 0.200 30.476 30.300 -0.041 0.000 1.046 498 R HN 0.440 nan 8.270 nan 0.000 0.508 499 D N 1.127 121.534 120.400 0.012 0.000 2.629 499 D HA 0.116 4.757 4.640 0.001 0.000 0.250 499 D C -0.416 175.900 176.300 0.027 0.000 1.126 499 D CA -0.551 53.465 54.000 0.026 0.000 0.852 499 D CB 2.466 43.293 40.800 0.045 0.000 1.335 499 D HN 0.031 nan 8.370 nan 0.000 0.518 500 L N 1.646 122.880 121.223 0.018 0.000 2.688 500 L HA 0.042 4.382 4.340 0.001 0.000 0.234 500 L C 1.413 178.295 176.870 0.019 0.000 1.192 500 L CA 0.297 55.148 54.840 0.019 0.000 0.984 500 L CB 0.168 42.234 42.059 0.011 0.000 1.232 500 L HN 0.234 nan 8.230 nan 0.000 0.465 501 S N -1.437 114.277 115.700 0.024 0.000 2.891 501 S HA 0.114 4.584 4.470 0.001 0.000 0.247 501 S C 0.615 175.229 174.600 0.023 0.000 1.063 501 S CA -0.251 57.961 58.200 0.020 0.000 0.857 501 S CB 0.304 63.515 63.200 0.018 0.000 0.800 501 S HN 0.380 nan 8.310 nan 0.000 0.540 502 E N 1.744 121.964 120.200 0.033 0.000 2.349 502 E HA 0.403 4.754 4.350 0.001 0.000 0.262 502 E C -0.320 176.305 176.600 0.041 0.000 1.088 502 E CA -0.112 56.310 56.400 0.036 0.000 0.899 502 E CB 1.240 30.970 29.700 0.049 0.000 1.044 502 E HN 0.240 nan 8.360 nan 0.000 0.420 503 S N 1.921 117.641 115.700 0.033 0.000 2.560 503 S HA 0.004 4.475 4.470 0.001 0.000 0.284 503 S C 0.902 175.536 174.600 0.056 0.000 1.327 503 S CA 0.243 58.463 58.200 0.034 0.000 1.055 503 S CB 0.607 63.818 63.200 0.019 0.000 0.868 503 S HN 0.539 nan 8.310 nan 0.000 0.506 504 S N 3.396 119.134 115.700 0.063 0.000 2.368 504 S HA -0.069 4.401 4.470 0.001 0.000 0.224 504 S C 1.697 176.342 174.600 0.075 0.000 1.029 504 S CA 1.404 59.661 58.200 0.095 0.000 0.988 504 S CB -0.384 62.866 63.200 0.082 0.000 0.838 504 S HN 0.872 nan 8.310 nan 0.000 0.462 505 E N 0.464 120.685 120.200 0.036 0.000 2.077 505 E HA -0.106 4.244 4.350 0.001 0.000 0.193 505 E C 2.047 178.642 176.600 -0.007 0.000 0.989 505 E CA 1.221 57.628 56.400 0.012 0.000 0.800 505 E CB -0.170 29.530 29.700 -0.001 0.000 0.746 505 E HN 0.258 nan 8.360 nan 0.000 0.452 506 V N 1.305 121.217 119.914 -0.003 0.000 2.323 506 V HA -0.233 3.887 4.120 0.001 0.000 0.244 506 V C 2.323 178.388 176.094 -0.049 0.000 1.041 506 V CA 1.732 64.020 62.300 -0.021 0.000 1.025 506 V CB -0.723 31.094 31.823 -0.010 0.000 0.656 506 V HN 0.331 nan 8.190 nan 0.000 0.451 507 A N 0.224 123.032 122.820 -0.020 0.000 1.883 507 A HA -0.232 4.088 4.320 0.001 0.000 0.217 507 A C 2.167 179.523 177.584 -0.381 0.000 1.186 507 A CA 2.256 54.248 52.037 -0.075 0.000 0.624 507 A CB -0.654 18.463 19.000 0.194 0.000 0.822 507 A HN 0.504 nan 8.150 nan 0.000 0.444 508 I N -0.173 120.253 120.570 -0.241 0.000 2.163 508 I HA -0.319 3.851 4.170 0.001 0.000 0.243 508 I C 2.973 178.938 176.117 -0.253 0.000 1.085 508 I CA 1.284 62.387 61.300 -0.328 0.000 1.347 508 I CB -0.374 37.596 38.000 -0.050 0.000 1.044 508 I HN 0.358 nan 8.210 nan 0.000 0.408 509 A N 0.391 123.132 122.820 -0.131 0.000 1.902 509 A HA -0.187 4.133 4.320 0.001 0.000 0.217 509 A C 2.225 179.760 177.584 -0.082 0.000 1.181 509 A CA 1.570 53.566 52.037 -0.069 0.000 0.623 509 A CB -0.463 18.517 19.000 -0.033 0.000 0.818 509 A HN 0.427 nan 8.150 nan 0.000 0.443 510 E N -0.570 119.557 120.200 -0.121 0.000 2.208 510 E HA -0.154 4.196 4.350 0.001 0.000 0.193 510 E C 2.132 178.672 176.600 -0.099 0.000 0.988 510 E CA 1.113 57.452 56.400 -0.102 0.000 0.828 510 E CB -0.790 28.839 29.700 -0.117 0.000 0.763 510 E HN 0.729 nan 8.360 nan 0.000 0.478 511 C N 1.260 120.431 119.300 -0.215 0.000 2.466 511 C HA 0.142 4.602 4.460 0.001 0.000 0.278 511 C C 2.968 177.941 174.990 -0.029 0.000 1.288 511 C CA 1.056 59.968 59.018 -0.176 0.000 1.722 511 C CB -0.816 26.599 27.740 -0.542 0.000 2.017 511 C HN 0.426 nan 8.230 nan 0.000 0.488 512 A N 0.809 123.594 122.820 -0.058 0.000 1.908 512 A HA 0.111 4.431 4.320 0.001 0.000 0.218 512 A C 2.528 180.146 177.584 0.057 0.000 1.181 512 A CA 2.410 54.460 52.037 0.021 0.000 0.627 512 A CB -1.210 17.801 19.000 0.018 0.000 0.818 512 A HN 0.955 nan 8.150 nan 0.000 0.445 513 A N -1.623 121.226 122.820 0.048 0.000 1.897 513 A HA -0.139 4.182 4.320 0.001 0.000 0.215 513 A C 2.065 179.717 177.584 0.113 0.000 1.181 513 A CA 1.575 53.649 52.037 0.063 0.000 0.620 513 A CB -0.947 18.075 19.000 0.037 0.000 0.821 513 A HN 0.782 nan 8.150 nan 0.000 0.443 514 H N -0.924 118.134 119.070 -0.020 0.000 2.321 514 H HA -0.152 4.404 4.556 0.001 0.000 0.300 514 H C 2.153 177.551 175.328 0.117 0.000 1.087 514 H CA 1.678 57.708 56.048 -0.030 0.000 1.319 514 H CB -0.098 29.569 29.762 -0.157 0.000 1.379 514 H HN 0.526 nan 8.280 nan 0.000 0.501 515 M N 0.546 120.259 119.600 0.188 0.000 2.080 515 M HA -0.177 4.303 4.480 0.001 0.000 0.260 515 M C 2.051 178.420 176.300 0.115 0.000 1.068 515 M CA 1.726 57.132 55.300 0.177 0.000 1.109 515 M CB -0.221 32.470 32.600 0.151 0.000 1.342 515 M HN 0.315 nan 8.290 nan 0.000 0.405 516 I N 0.615 121.240 120.570 0.092 0.000 2.208 516 I HA -0.332 3.838 4.170 0.001 0.000 0.245 516 I C 2.324 178.460 176.117 0.031 0.000 1.097 516 I CA 1.431 62.759 61.300 0.046 0.000 1.363 516 I CB -0.375 37.641 38.000 0.027 0.000 1.051 516 I HN 0.366 nan 8.210 nan 0.000 0.413 517 I N -0.151 120.455 120.570 0.060 0.000 2.226 517 I HA -0.279 3.891 4.170 0.001 0.000 0.245 517 I C 2.589 178.737 176.117 0.051 0.000 1.100 517 I CA 1.277 62.608 61.300 0.051 0.000 1.374 517 I CB -0.313 37.736 38.000 0.080 0.000 1.057 517 I HN 0.109 nan 8.210 nan 0.000 0.413 518 S N 0.175 115.930 115.700 0.091 0.000 2.382 518 S HA -0.129 4.341 4.470 0.001 0.000 0.228 518 S C 2.136 176.757 174.600 0.034 0.000 1.027 518 S CA 1.136 59.383 58.200 0.077 0.000 0.991 518 S CB -0.254 63.028 63.200 0.137 0.000 0.823 518 S HN 0.217 nan 8.310 nan 0.000 0.469 519 V N 2.322 122.264 119.914 0.046 0.000 2.287 519 V HA -0.196 3.925 4.120 0.001 0.000 0.248 519 V C 2.145 178.249 176.094 0.017 0.000 1.053 519 V CA 1.664 64.003 62.300 0.064 0.000 1.027 519 V CB -0.785 31.043 31.823 0.008 0.000 0.646 519 V HN 0.440 nan 8.190 nan 0.000 0.447 520 L N 0.231 121.410 121.223 -0.073 0.000 2.141 520 L HA -0.122 4.219 4.340 0.001 0.000 0.209 520 L C 2.522 179.308 176.870 -0.140 0.000 1.094 520 L CA 1.594 56.349 54.840 -0.140 0.000 0.763 520 L CB -0.698 41.288 42.059 -0.121 0.000 0.908 520 L HN 0.355 nan 8.230 nan 0.000 0.437 521 S N 0.186 115.829 115.700 -0.094 0.000 2.423 521 S HA -0.050 4.420 4.470 0.001 0.000 0.231 521 S C 1.830 176.326 174.600 -0.174 0.000 1.014 521 S CA 0.956 59.094 58.200 -0.105 0.000 0.965 521 S CB -0.241 62.927 63.200 -0.055 0.000 0.785 521 S HN 0.337 nan 8.310 nan 0.000 0.495 522 L N 0.361 121.434 121.223 -0.249 0.000 2.558 522 L HA 0.181 4.522 4.340 0.001 0.000 0.225 522 L C -0.218 176.171 176.870 -0.803 0.000 1.128 522 L CA 0.549 55.104 54.840 -0.475 0.000 0.868 522 L CB -0.172 41.587 42.059 -0.501 0.000 1.006 522 L HN 0.302 nan 8.230 nan 0.000 0.454 523 H N -1.127 117.710 119.070 -0.387 0.000 2.761 523 H HA 0.181 4.737 4.556 0.000 0.000 0.263 523 H C -1.911 172.929 175.328 -0.812 0.000 1.292 523 H CA -1.364 54.240 56.048 -0.739 0.000 1.540 523 H CB 0.649 29.769 29.762 -1.069 0.000 1.569 523 H HN -0.149 nan 8.280 nan 0.000 0.510 524 P HA -0.142 nan 4.420 nan 0.000 0.241 524 P C 0.745 177.855 177.300 -0.318 0.000 1.191 524 P CA 0.644 63.555 63.100 -0.314 0.000 0.771 524 P CB 0.003 31.612 31.700 -0.153 0.000 0.929 525 Y N -1.022 119.022 120.300 -0.427 0.000 2.516 525 Y HA 0.198 4.749 4.550 0.000 0.000 0.291 525 Y C 1.009 176.785 175.900 -0.206 0.000 1.131 525 Y CA -0.564 57.329 58.100 -0.346 0.000 1.281 525 Y CB -1.495 36.651 38.460 -0.522 0.000 1.013 525 Y HN -0.271 nan 8.280 nan 0.000 0.554 526 L N 3.474 124.388 121.223 -0.515 0.000 2.410 526 L HA 0.091 4.432 4.340 0.001 0.000 0.273 526 L C 0.298 177.055 176.870 -0.188 0.000 1.144 526 L CA 0.158 54.812 54.840 -0.310 0.000 0.863 526 L CB 0.519 42.319 42.059 -0.431 0.000 1.140 526 L HN 0.370 nan 8.230 nan 0.000 0.463 527 D N 1.602 121.932 120.400 -0.117 0.000 2.540 527 D HA 0.111 4.751 4.640 0.001 0.000 0.229 527 D C 0.051 176.291 176.300 -0.101 0.000 1.250 527 D CA -0.143 53.801 54.000 -0.094 0.000 0.817 527 D CB 0.710 41.478 40.800 -0.054 0.000 1.060 527 D HN 0.570 nan 8.370 nan 0.000 0.508 528 E N -0.101 120.016 120.200 -0.137 0.000 2.390 528 E HA 0.528 4.878 4.350 0.001 0.000 0.280 528 E C -1.951 174.513 176.600 -0.226 0.000 0.992 528 E CA -0.787 55.515 56.400 -0.163 0.000 0.790 528 E CB 2.114 31.715 29.700 -0.166 0.000 1.248 528 E HN 0.008 nan 8.360 nan 0.000 0.447 529 L N 3.072 124.144 121.223 -0.252 0.000 2.409 529 L HA 0.599 4.939 4.340 0.001 0.000 0.272 529 L C -0.994 175.640 176.870 -0.394 0.000 0.980 529 L CA -0.593 54.067 54.840 -0.300 0.000 0.826 529 L CB 1.674 43.591 42.059 -0.237 0.000 1.268 529 L HN 0.495 nan 8.230 nan 0.000 0.407 530 R N 5.006 125.191 120.500 -0.524 0.000 2.439 530 R HA 0.692 5.032 4.340 0.001 0.000 0.310 530 R C -1.307 174.754 176.300 -0.399 0.000 0.955 530 R CA -0.515 55.198 56.100 -0.643 0.000 0.853 530 R CB 2.122 31.710 30.300 -1.186 0.000 1.171 530 R HN 0.483 nan 8.270 nan 0.000 0.449 531 I N 1.698 122.147 120.570 -0.203 0.000 2.545 531 I HA 0.543 4.713 4.170 0.001 0.000 0.292 531 I C -0.550 175.768 176.117 0.336 0.000 1.040 531 I CA -0.876 60.389 61.300 -0.058 0.000 1.068 531 I CB 2.309 40.063 38.000 -0.410 0.000 1.251 531 I HN 0.575 nan 8.210 nan 0.000 0.424 532 A N 5.856 128.877 122.820 0.335 0.000 2.335 532 A HA 0.802 5.123 4.320 0.001 0.000 0.304 532 A C -1.047 176.636 177.584 0.165 0.000 1.118 532 A CA -0.513 51.722 52.037 0.330 0.000 0.757 532 A CB 1.333 20.495 19.000 0.269 0.000 1.188 532 A HN 0.410 nan 8.150 nan 0.000 0.460 533 V N 2.843 122.877 119.914 0.199 0.000 2.409 533 V HA 0.328 4.448 4.120 0.001 0.000 0.291 533 V C 0.128 176.275 176.094 0.088 0.000 1.020 533 V CA -0.719 61.627 62.300 0.077 0.000 0.848 533 V CB 1.474 33.375 31.823 0.130 0.000 0.990 533 V HN 0.924 nan 8.190 nan 0.000 0.430 534 E N 2.839 123.001 120.200 -0.063 0.000 2.338 534 E HA 0.352 4.702 4.350 0.001 0.000 0.272 534 E C 0.658 177.284 176.600 0.043 0.000 1.029 534 E CA 0.150 56.557 56.400 0.012 0.000 0.872 534 E CB 1.870 31.532 29.700 -0.064 0.000 1.015 534 E HN 0.868 nan 8.360 nan 0.000 0.417 535 G N 4.239 113.101 108.800 0.105 0.000 3.863 535 G HA2 -0.029 3.931 3.960 0.001 0.000 0.290 535 G HA3 -0.029 3.931 3.960 0.001 0.000 0.290 535 G C 0.944 175.813 174.900 -0.050 0.000 1.018 535 G CA -0.274 44.838 45.100 0.021 0.000 0.824 535 G HN 0.551 nan 8.290 nan 0.000 0.507 536 N N 0.298 118.982 118.700 -0.027 0.000 2.058 536 N HA -0.229 4.511 4.740 0.001 0.000 0.200 536 N C 2.131 177.607 175.510 -0.057 0.000 1.033 536 N CA 2.221 55.246 53.050 -0.042 0.000 0.880 536 N CB 0.067 38.529 38.487 -0.040 0.000 1.069 536 N HN 0.312 nan 8.380 nan 0.000 0.461 537 T N -0.012 114.511 114.554 -0.051 0.000 2.770 537 T HA -0.052 4.299 4.350 0.001 0.000 0.258 537 T C 0.514 175.172 174.700 -0.070 0.000 1.039 537 T CA 0.657 62.727 62.100 -0.050 0.000 1.143 537 T CB -0.009 68.840 68.868 -0.031 0.000 0.866 537 T HN 0.101 nan 8.240 nan 0.000 0.428 538 N N 0.622 119.273 118.700 -0.082 0.000 2.407 538 N HA 0.229 4.969 4.740 0.001 0.000 0.277 538 N C 0.723 176.129 175.510 -0.173 0.000 0.995 538 N CA -0.340 52.647 53.050 -0.106 0.000 0.903 538 N CB 1.974 40.418 38.487 -0.071 0.000 1.218 538 N HN 0.479 nan 8.380 nan 0.000 0.487 539 Q N 3.073 122.716 119.800 -0.261 0.000 2.049 539 Q HA 0.092 4.432 4.340 0.001 0.000 0.198 539 Q C 1.648 177.460 176.000 -0.312 0.000 0.971 539 Q CA 1.369 56.886 55.803 -0.477 0.000 0.833 539 Q CB -0.258 28.113 28.738 -0.611 0.000 0.896 539 Q HN 0.528 nan 8.270 nan 0.000 0.434 540 A N 1.925 124.628 122.820 -0.194 0.000 1.865 540 A HA -0.131 4.190 4.320 0.001 0.000 0.217 540 A C 2.499 180.032 177.584 -0.086 0.000 1.191 540 A CA 2.051 54.018 52.037 -0.116 0.000 0.623 540 A CB -1.280 17.671 19.000 -0.082 0.000 0.826 540 A HN 0.523 nan 8.150 nan 0.000 0.444 541 A N -0.405 122.369 122.820 -0.078 0.000 1.978 541 A HA 0.137 4.457 4.320 0.001 0.000 0.220 541 A C 2.442 180.000 177.584 -0.045 0.000 1.170 541 A CA 2.144 54.150 52.037 -0.051 0.000 0.636 541 A CB -0.902 18.075 19.000 -0.038 0.000 0.810 541 A HN 1.133 nan 8.150 nan 0.000 0.448 542 A N -0.853 121.935 122.820 -0.052 0.000 2.014 542 A HA 0.114 4.434 4.320 0.001 0.000 0.218 542 A C 2.168 179.749 177.584 -0.006 0.000 1.163 542 A CA 1.507 53.538 52.037 -0.009 0.000 0.652 542 A CB -0.595 18.424 19.000 0.032 0.000 0.808 542 A HN 0.333 nan 8.150 nan 0.000 0.449 543 V N -0.057 119.844 119.914 -0.022 0.000 2.379 543 V HA -0.210 3.910 4.120 0.001 0.000 0.245 543 V C 2.607 178.652 176.094 -0.082 0.000 1.044 543 V CA 2.009 64.286 62.300 -0.039 0.000 1.036 543 V CB -0.708 31.110 31.823 -0.009 0.000 0.664 543 V HN 0.523 nan 8.190 nan 0.000 0.453 544 R N -0.345 120.118 120.500 -0.060 0.000 2.081 544 R HA -0.101 4.239 4.340 0.001 0.000 0.235 544 R C 2.243 178.505 176.300 -0.062 0.000 1.131 544 R CA 1.629 57.695 56.100 -0.057 0.000 0.960 544 R CB -0.445 29.831 30.300 -0.040 0.000 0.856 544 R HN 0.431 nan 8.270 nan 0.000 0.436 545 I N 0.625 121.165 120.570 -0.050 0.000 2.226 545 I HA -0.286 3.885 4.170 0.001 0.000 0.245 545 I C 2.615 178.705 176.117 -0.046 0.000 1.100 545 I CA 1.328 62.608 61.300 -0.033 0.000 1.374 545 I CB -0.371 37.622 38.000 -0.011 0.000 1.057 545 I HN 0.199 nan 8.210 nan 0.000 0.413 546 A N -0.457 122.289 122.820 -0.123 0.000 1.902 546 A HA -0.293 4.028 4.320 0.001 0.000 0.217 546 A C 2.520 179.849 177.584 -0.426 0.000 1.181 546 A CA 1.909 53.740 52.037 -0.343 0.000 0.623 546 A CB -1.372 17.228 19.000 -0.668 0.000 0.818 546 A HN 0.619 nan 8.150 nan 0.000 0.443 547 C N -0.587 118.542 119.300 -0.285 0.000 2.429 547 C HA -0.025 4.435 4.460 0.001 0.000 0.277 547 C C 2.635 177.589 174.990 -0.059 0.000 1.262 547 C CA 1.204 60.120 59.018 -0.170 0.000 1.733 547 C CB -1.556 26.115 27.740 -0.115 0.000 2.010 547 C HN 0.580 nan 8.230 nan 0.000 0.483 548 L N 0.197 121.396 121.223 -0.040 0.000 2.109 548 L HA -0.034 4.307 4.340 0.001 0.000 0.207 548 L C 2.445 179.333 176.870 0.030 0.000 1.086 548 L CA 1.292 56.128 54.840 -0.007 0.000 0.760 548 L CB -0.526 41.524 42.059 -0.015 0.000 0.910 548 L HN 0.316 nan 8.230 nan 0.000 0.437 549 I N -0.380 120.231 120.570 0.068 0.000 2.179 549 I HA -0.300 3.870 4.170 0.001 0.000 0.242 549 I C 2.898 179.120 176.117 0.175 0.000 1.088 549 I CA 1.239 62.617 61.300 0.130 0.000 1.357 549 I CB -0.332 37.807 38.000 0.231 0.000 1.051 549 I HN 0.247 nan 8.210 nan 0.000 0.409 550 R N 1.018 121.671 120.500 0.255 0.000 2.073 550 R HA -0.263 4.077 4.340 0.001 0.000 0.234 550 R C 2.377 178.749 176.300 0.119 0.000 1.134 550 R CA 2.107 58.360 56.100 0.256 0.000 0.952 550 R CB -0.393 30.093 30.300 0.310 0.000 0.850 550 R HN 0.444 nan 8.270 nan 0.000 0.433 551 Q N -0.198 119.646 119.800 0.073 0.000 2.124 551 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 551 Q C 1.919 177.938 176.000 0.031 0.000 0.977 551 Q CA 2.078 57.906 55.803 0.041 0.000 0.850 551 Q CB -0.136 28.614 28.738 0.020 0.000 0.901 551 Q HN 0.313 nan 8.270 nan 0.000 0.429 552 S N -0.814 114.906 115.700 0.032 0.000 2.377 552 S HA -0.051 4.419 4.470 0.001 0.000 0.223 552 S C 1.944 176.556 174.600 0.019 0.000 1.030 552 S CA 0.885 59.093 58.200 0.013 0.000 0.970 552 S CB -0.134 63.069 63.200 0.005 0.000 0.830 552 S HN 0.352 nan 8.310 nan 0.000 0.473 553 V N 1.895 121.831 119.914 0.037 0.000 2.332 553 V HA -0.204 3.916 4.120 0.001 0.000 0.248 553 V C 2.581 178.685 176.094 0.017 0.000 1.055 553 V CA 2.151 64.467 62.300 0.027 0.000 1.038 553 V CB -0.759 31.082 31.823 0.031 0.000 0.651 553 V HN 0.565 nan 8.190 nan 0.000 0.450 554 Q N -0.608 119.207 119.800 0.026 0.000 2.269 554 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 554 Q C 2.417 178.423 176.000 0.009 0.000 0.946 554 Q CA 1.222 57.036 55.803 0.018 0.000 0.877 554 Q CB -0.068 28.688 28.738 0.030 0.000 0.963 554 Q HN 0.628 nan 8.270 nan 0.000 0.472 555 S N 0.370 116.075 115.700 0.008 0.000 2.419 555 S HA -0.118 4.353 4.470 0.001 0.000 0.235 555 S C 1.893 176.491 174.600 -0.004 0.000 1.019 555 S CA 1.281 59.481 58.200 -0.000 0.000 0.982 555 S CB -0.028 63.169 63.200 -0.005 0.000 0.789 555 S HN 0.224 nan 8.310 nan 0.000 0.490 556 S N -0.673 115.026 115.700 -0.003 0.000 2.483 556 S HA 0.205 4.675 4.470 0.001 0.000 0.221 556 S C 0.707 175.302 174.600 -0.008 0.000 1.030 556 S CA 0.146 58.343 58.200 -0.005 0.000 0.925 556 S CB 0.549 63.749 63.200 -0.000 0.000 0.795 556 S HN 0.481 nan 8.310 nan 0.000 0.511 557 T N 0.822 115.370 114.554 -0.009 0.000 2.889 557 T HA 0.477 4.827 4.350 0.001 0.000 0.315 557 T C -2.176 172.514 174.700 -0.018 0.000 1.291 557 T CA -0.589 61.500 62.100 -0.017 0.000 1.028 557 T CB 1.211 70.064 68.868 -0.025 0.000 1.235 557 T HN 0.009 nan 8.240 nan 0.000 0.491 558 L N 5.505 126.716 121.223 -0.021 0.000 2.295 558 L HA 0.808 5.149 4.340 0.001 0.000 0.288 558 L C -0.761 176.090 176.870 -0.032 0.000 1.079 558 L CA 0.097 54.925 54.840 -0.020 0.000 0.830 558 L CB -0.288 41.761 42.059 -0.017 0.000 1.200 558 L HN 0.659 nan 8.230 nan 0.000 0.438 559 I N 3.717 124.268 120.570 -0.032 0.000 2.908 559 I HA 0.388 4.558 4.170 0.001 0.000 0.300 559 I C -0.812 175.280 176.117 -0.042 0.000 1.385 559 I CA -0.881 60.390 61.300 -0.048 0.000 1.004 559 I CB 1.727 39.685 38.000 -0.069 0.000 1.309 559 I HN 0.590 nan 8.210 nan 0.000 0.449 560 R N 5.150 125.619 120.500 -0.051 0.000 2.442 560 R HA 0.555 4.896 4.340 0.001 0.000 0.291 560 R C -1.727 174.531 176.300 -0.070 0.000 1.069 560 R CA -0.168 55.906 56.100 -0.044 0.000 1.022 560 R CB 0.836 31.108 30.300 -0.047 0.000 0.976 560 R HN 0.453 nan 8.270 nan 0.000 0.443 561 V N 6.754 126.642 119.914 -0.043 0.000 2.483 561 V HA 0.362 4.482 4.120 0.001 0.000 0.297 561 V C -0.862 175.214 176.094 -0.030 0.000 1.027 561 V CA -0.867 61.382 62.300 -0.086 0.000 0.855 561 V CB 1.502 33.309 31.823 -0.026 0.000 0.995 561 V HN 0.581 nan 8.190 nan 0.000 0.424 562 L N 5.062 126.223 121.223 -0.103 0.000 2.342 562 L HA 0.716 5.056 4.340 0.001 0.000 0.271 562 L C -0.718 176.158 176.870 0.010 0.000 1.008 562 L CA -0.138 54.742 54.840 0.067 0.000 0.818 562 L CB 1.581 43.712 42.059 0.120 0.000 1.296 562 L HN 0.388 nan 8.230 nan 0.000 0.427 563 F N 0.291 120.472 119.950 0.385 0.000 2.546 563 F HA 0.408 4.935 4.527 0.001 0.000 0.320 563 F C -0.229 175.803 175.800 0.387 0.000 1.076 563 F CA -0.728 57.509 58.000 0.394 0.000 0.928 563 F CB 1.362 40.467 39.000 0.174 0.000 1.189 563 F HN 0.280 nan 8.300 nan 0.000 0.465 564 Y N 2.205 122.635 120.300 0.217 0.000 2.620 564 Y HA 0.149 4.699 4.550 0.001 0.000 0.330 564 Y C -0.373 175.434 175.900 -0.154 0.000 1.186 564 Y CA 0.384 58.266 58.100 -0.363 0.000 1.467 564 Y CB -0.082 38.126 38.460 -0.421 0.000 1.262 564 Y HN 0.486 nan 8.280 nan 0.000 0.550 565 H N 2.142 120.911 119.070 -0.502 0.000 2.569 565 H HA 0.587 5.143 4.556 0.001 0.000 0.357 565 H C -0.688 174.399 175.328 -0.401 0.000 1.153 565 H CA -0.743 55.120 56.048 -0.309 0.000 1.193 565 H CB 1.942 31.581 29.762 -0.205 0.000 1.602 565 H HN 0.558 nan 8.280 nan 0.000 0.523 566 T N 3.347 117.733 114.554 -0.280 0.000 2.933 566 T HA 0.283 4.633 4.350 0.001 0.000 0.305 566 T C -2.783 171.835 174.700 -0.135 0.000 1.092 566 T CA -1.537 60.407 62.100 -0.259 0.000 1.008 566 T CB 1.867 70.454 68.868 -0.469 0.000 1.102 566 T HN 0.307 nan 8.240 nan 0.000 0.469 567 P HA -0.011 nan 4.420 nan 0.000 0.260 567 P C 0.627 178.031 177.300 0.173 0.000 1.172 567 P CA 0.291 63.450 63.100 0.098 0.000 0.760 567 P CB 0.478 32.240 31.700 0.103 0.000 0.773 568 D N 3.049 123.569 120.400 0.199 0.000 2.212 568 D HA -0.211 4.429 4.640 0.001 0.000 0.197 568 D C 1.219 177.632 176.300 0.188 0.000 1.004 568 D CA 2.171 56.317 54.000 0.243 0.000 0.864 568 D CB 0.233 41.128 40.800 0.158 0.000 1.027 568 D HN 0.632 nan 8.370 nan 0.000 0.455 569 Q N -2.008 117.856 119.800 0.106 0.000 1.457 569 Q HA -0.007 4.334 4.340 0.001 0.000 0.152 569 Q C 0.851 176.865 176.000 0.024 0.000 0.657 569 Q CA 0.223 56.060 55.803 0.057 0.000 0.669 569 Q CB -0.403 28.358 28.738 0.038 0.000 1.155 569 Q HN 0.201 nan 8.270 nan 0.000 0.353 570 N N -0.768 117.956 118.700 0.041 0.000 2.607 570 N HA 0.006 4.747 4.740 0.001 0.000 0.207 570 N C 0.855 176.361 175.510 -0.006 0.000 1.040 570 N CA 1.577 54.642 53.050 0.024 0.000 0.947 570 N CB 0.606 39.132 38.487 0.065 0.000 1.293 570 N HN 0.337 nan 8.380 nan 0.000 0.446 571 H N -1.185 117.915 119.070 0.050 0.000 1.796 571 H HA 0.057 4.614 4.556 0.001 0.000 0.115 571 H C -0.676 174.677 175.328 0.042 0.000 0.922 571 H CA -0.183 55.888 56.048 0.039 0.000 0.412 571 H CB -0.301 29.478 29.762 0.028 0.000 0.314 571 H HN 0.215 nan 8.280 nan 0.000 0.207 572 I N 4.825 125.504 120.570 0.183 0.000 2.581 572 I HA 0.055 4.226 4.170 0.001 0.000 0.285 572 I C 0.344 176.535 176.117 0.124 0.000 1.129 572 I CA 0.076 61.450 61.300 0.123 0.000 1.397 572 I CB 0.286 38.347 38.000 0.102 0.000 1.399 572 I HN 0.010 nan 8.210 nan 0.000 0.537 573 E N 8.001 128.261 120.200 0.101 0.000 2.480 573 E HA 0.044 4.394 4.350 0.001 0.000 0.258 573 E C -0.615 176.117 176.600 0.219 0.000 0.984 573 E CA 0.390 56.863 56.400 0.122 0.000 0.930 573 E CB 0.358 30.096 29.700 0.064 0.000 0.936 573 E HN 0.549 nan 8.360 nan 0.000 0.466 574 Q N 2.992 122.880 119.800 0.145 0.000 2.397 574 Q HA 0.328 4.668 4.340 0.001 0.000 0.275 574 Q C -2.270 173.572 176.000 -0.264 0.000 1.090 574 Q CA -1.907 53.949 55.803 0.089 0.000 0.809 574 Q CB 2.652 31.559 28.738 0.281 0.000 1.362 574 Q HN 0.243 nan 8.270 nan 0.000 0.431 575 P HA 0.139 nan 4.420 nan 0.000 0.220 575 P C -1.110 176.153 177.300 -0.062 0.000 1.806 575 P CA 0.073 62.831 63.100 -0.569 0.000 0.976 575 P CB -0.781 30.554 31.700 -0.608 0.000 1.952 576 F N -0.575 119.357 119.950 -0.030 0.000 2.603 576 F HA 0.667 5.195 4.527 0.001 0.000 0.317 576 F C -1.559 174.389 175.800 0.247 0.000 1.066 576 F CA -2.200 55.848 58.000 0.080 0.000 0.941 576 F CB 1.299 40.317 39.000 0.030 0.000 1.291 576 F HN -0.089 nan 8.300 nan 0.000 0.472 577 Y N 2.699 123.078 120.300 0.133 0.000 2.429 577 Y HA 0.712 5.262 4.550 0.001 0.000 0.342 577 Y C -1.512 174.450 175.900 0.104 0.000 1.004 577 Y CA -1.341 56.731 58.100 -0.045 0.000 1.075 577 Y CB 1.649 39.912 38.460 -0.329 0.000 1.214 577 Y HN 0.717 nan 8.280 nan 0.000 0.455 578 L N 8.179 129.238 121.223 -0.274 0.000 2.264 578 L HA 0.213 4.553 4.340 0.001 0.000 0.287 578 L C 0.750 177.097 176.870 -0.872 0.000 1.039 578 L CA -0.710 53.909 54.840 -0.368 0.000 0.829 578 L CB 1.432 43.461 42.059 -0.051 0.000 1.211 578 L HN 0.912 nan 8.230 nan 0.000 0.427 579 M N 1.021 120.084 119.600 -0.895 0.000 2.476 579 M HA 0.196 4.676 4.480 0.001 0.000 0.262 579 M C 1.681 177.779 176.300 -0.337 0.000 1.079 579 M CA 1.201 56.058 55.300 -0.740 0.000 1.104 579 M CB -0.727 31.660 32.600 -0.355 0.000 1.409 579 M HN 0.549 nan 8.290 nan 0.000 0.467 580 G N 1.791 110.447 108.800 -0.241 0.000 3.719 580 G HA2 -0.452 3.509 3.960 0.001 0.000 0.266 580 G HA3 -0.452 3.509 3.960 0.001 0.000 0.266 580 G C 1.501 176.340 174.900 -0.101 0.000 0.902 580 G CA 1.905 46.926 45.100 -0.133 0.000 0.775 580 G HN 0.572 nan 8.290 nan 0.000 1.342 581 R N 0.394 120.856 120.500 -0.063 0.000 2.297 581 R HA 0.162 4.502 4.340 0.001 0.000 0.197 581 R C 1.692 177.968 176.300 -0.040 0.000 0.943 581 R CA 0.957 57.038 56.100 -0.032 0.000 1.038 581 R CB 0.059 30.365 30.300 0.010 0.000 0.957 581 R HN 0.447 nan 8.270 nan 0.000 0.484 582 D N 0.106 120.462 120.400 -0.073 0.000 2.347 582 D HA -0.129 4.512 4.640 0.001 0.000 0.215 582 D C 1.289 177.391 176.300 -0.330 0.000 0.976 582 D CA 0.644 54.545 54.000 -0.164 0.000 0.884 582 D CB 0.131 40.856 40.800 -0.126 0.000 0.915 582 D HN 0.186 nan 8.370 nan 0.000 0.526 583 K N 1.038 121.300 120.400 -0.231 0.000 2.001 583 K HA -0.056 4.264 4.320 0.001 0.000 0.208 583 K C 1.938 178.416 176.600 -0.202 0.000 1.048 583 K CA 1.118 57.260 56.287 -0.241 0.000 0.932 583 K CB 0.020 32.413 32.500 -0.179 0.000 0.715 583 K HN 0.018 nan 8.250 nan 0.000 0.437 584 A N 1.604 124.342 122.820 -0.136 0.000 1.930 584 A HA -0.092 4.228 4.320 0.001 0.000 0.217 584 A C 2.206 179.741 177.584 -0.082 0.000 1.175 584 A CA 1.138 53.118 52.037 -0.095 0.000 0.627 584 A CB -0.533 18.430 19.000 -0.062 0.000 0.815 584 A HN 0.307 nan 8.150 nan 0.000 0.443 585 L N -0.717 120.455 121.223 -0.086 0.000 1.994 585 L HA -0.207 4.134 4.340 0.001 0.000 0.208 585 L C 3.136 179.965 176.870 -0.069 0.000 1.071 585 L CA 1.231 56.050 54.840 -0.036 0.000 0.745 585 L CB -0.768 41.307 42.059 0.028 0.000 0.892 585 L HN 0.415 nan 8.230 nan 0.000 0.431 586 A N -0.114 122.526 122.820 -0.299 0.000 1.883 586 A HA -0.181 4.139 4.320 0.001 0.000 0.217 586 A C 2.369 179.895 177.584 -0.097 0.000 1.186 586 A CA 2.113 53.978 52.037 -0.287 0.000 0.624 586 A CB -1.016 17.631 19.000 -0.589 0.000 0.822 586 A HN 0.194 nan 8.150 nan 0.000 0.444 587 V N 0.042 119.879 119.914 -0.129 0.000 2.332 587 V HA -0.254 3.867 4.120 0.001 0.000 0.248 587 V C 2.669 178.768 176.094 0.007 0.000 1.055 587 V CA 2.524 64.777 62.300 -0.078 0.000 1.038 587 V CB -0.721 31.036 31.823 -0.110 0.000 0.651 587 V HN 0.713 nan 8.190 nan 0.000 0.450 588 E N 0.273 120.468 120.200 -0.008 0.000 2.031 588 E HA -0.250 4.100 4.350 0.001 0.000 0.193 588 E C 2.267 178.882 176.600 0.024 0.000 0.994 588 E CA 1.806 58.211 56.400 0.008 0.000 0.800 588 E CB -0.439 29.260 29.700 -0.002 0.000 0.752 588 E HN 0.616 nan 8.360 nan 0.000 0.447 589 Q N -1.104 118.723 119.800 0.044 0.000 2.112 589 Q HA -0.207 4.133 4.340 0.001 0.000 0.206 589 Q C 2.089 178.101 176.000 0.020 0.000 0.987 589 Q CA 1.900 57.728 55.803 0.041 0.000 0.858 589 Q CB -0.389 28.414 28.738 0.108 0.000 0.905 589 Q HN 0.386 nan 8.270 nan 0.000 0.420 590 F N 0.604 120.510 119.950 -0.073 0.000 2.069 590 F HA -0.256 4.271 4.527 0.001 0.000 0.298 590 F C 1.835 177.605 175.800 -0.051 0.000 1.113 590 F CA 1.773 59.723 58.000 -0.084 0.000 1.214 590 F CB -0.199 38.729 39.000 -0.120 0.000 0.978 590 F HN 0.066 nan 8.300 nan 0.000 0.474 591 I N -0.115 120.510 120.570 0.091 0.000 2.226 591 I HA -0.334 3.836 4.170 0.001 0.000 0.245 591 I C 2.707 178.785 176.117 -0.066 0.000 1.100 591 I CA 1.431 62.745 61.300 0.023 0.000 1.374 591 I CB -0.818 37.205 38.000 0.037 0.000 1.057 591 I HN 0.312 nan 8.210 nan 0.000 0.413 592 S N 1.584 117.230 115.700 -0.090 0.000 2.353 592 S HA -0.219 4.252 4.470 0.001 0.000 0.222 592 S C 2.198 176.649 174.600 -0.248 0.000 1.035 592 S CA 0.987 59.104 58.200 -0.138 0.000 1.025 592 S CB -0.520 62.609 63.200 -0.118 0.000 0.902 592 S HN 0.359 nan 8.310 nan 0.000 0.440 593 R N -0.262 120.050 120.500 -0.314 0.000 2.091 593 R HA -0.058 4.283 4.340 0.001 0.000 0.238 593 R C 2.178 178.304 176.300 -0.290 0.000 1.136 593 R CA 1.614 57.472 56.100 -0.403 0.000 0.959 593 R CB -0.858 29.268 30.300 -0.291 0.000 0.856 593 R HN 0.530 nan 8.270 nan 0.000 0.437 594 F N 2.608 122.242 119.950 -0.527 0.000 2.075 594 F HA -0.164 4.364 4.527 0.001 0.000 0.297 594 F C 1.993 177.662 175.800 -0.218 0.000 1.113 594 F CA 1.558 59.294 58.000 -0.440 0.000 1.218 594 F CB -0.248 38.431 39.000 -0.536 0.000 0.984 594 F HN -0.043 nan 8.300 nan 0.000 0.472 595 N N -0.146 118.553 118.700 -0.002 0.000 2.443 595 N HA -0.113 4.627 4.740 0.001 0.000 0.184 595 N C 1.595 177.050 175.510 -0.092 0.000 1.037 595 N CA 1.286 54.316 53.050 -0.032 0.000 0.896 595 N CB -0.404 38.084 38.487 0.003 0.000 0.959 595 N HN 0.221 nan 8.380 nan 0.000 0.442 596 S N -0.788 114.828 115.700 -0.140 0.000 2.593 596 S HA 0.218 4.689 4.470 0.001 0.000 0.217 596 S C 1.373 176.035 174.600 0.103 0.000 0.966 596 S CA 0.396 58.545 58.200 -0.085 0.000 0.914 596 S CB 0.400 63.409 63.200 -0.317 0.000 0.776 596 S HN 0.516 nan 8.310 nan 0.000 0.523 597 G N 0.838 109.647 108.800 0.014 0.000 2.147 597 G HA2 -0.318 3.642 3.960 0.001 0.000 0.244 597 G HA3 -0.318 3.642 3.960 0.001 0.000 0.244 597 G C 0.368 175.424 174.900 0.260 0.000 1.005 597 G CA 0.208 45.343 45.100 0.058 0.000 0.713 597 G HN 0.644 nan 8.290 nan 0.000 0.515 598 Y N -0.412 119.886 120.300 -0.002 0.000 2.583 598 Y HA 0.245 4.795 4.550 0.000 0.000 0.293 598 Y C 1.276 177.257 175.900 0.134 0.000 1.157 598 Y CA -0.227 57.943 58.100 0.117 0.000 1.315 598 Y CB 0.352 38.930 38.460 0.197 0.000 1.021 598 Y HN 0.212 nan 8.280 nan 0.000 0.536 599 I N 1.641 122.313 120.570 0.171 0.000 2.362 599 I HA 0.289 4.459 4.170 0.001 0.000 0.289 599 I C -0.381 175.926 176.117 0.317 0.000 0.994 599 I CA -0.924 60.502 61.300 0.210 0.000 1.158 599 I CB 1.267 39.310 38.000 0.073 0.000 1.315 599 I HN -0.087 nan 8.210 nan 0.000 0.451 600 K N 4.057 124.688 120.400 0.385 0.000 2.395 600 K HA 0.842 5.163 4.320 0.001 0.000 0.247 600 K C -0.670 176.109 176.600 0.298 0.000 0.973 600 K CA -0.743 55.754 56.287 0.349 0.000 0.828 600 K CB 2.965 35.665 32.500 0.335 0.000 1.272 600 K HN 0.643 nan 8.250 nan 0.000 0.439 601 A N 0.698 123.541 122.820 0.039 0.000 2.294 601 A HA 0.580 4.900 4.320 0.001 0.000 0.330 601 A C -0.087 177.495 177.584 -0.004 0.000 1.133 601 A CA -0.456 51.554 52.037 -0.046 0.000 0.836 601 A CB 0.721 19.548 19.000 -0.289 0.000 1.190 601 A HN 0.688 nan 8.150 nan 0.000 0.492 602 S N 0.315 116.026 115.700 0.018 0.000 2.578 602 S HA 0.237 4.707 4.470 0.001 0.000 0.283 602 S C 0.611 175.251 174.600 0.066 0.000 1.195 602 S CA -0.372 57.877 58.200 0.082 0.000 1.050 602 S CB 1.498 64.763 63.200 0.109 0.000 1.012 602 S HN 0.738 nan 8.310 nan 0.000 0.511 603 Q N 0.711 120.558 119.800 0.078 0.000 2.297 603 Q HA -0.050 4.290 4.340 0.001 0.000 0.204 603 Q C 0.489 176.526 176.000 0.062 0.000 0.962 603 Q CA 1.281 57.110 55.803 0.044 0.000 0.879 603 Q CB -0.024 28.735 28.738 0.036 0.000 0.947 603 Q HN 0.863 nan 8.270 nan 0.000 0.462 604 E N 0.390 120.659 120.200 0.114 0.000 2.489 604 E HA 0.084 4.434 4.350 0.001 0.000 0.193 604 E C 0.022 176.693 176.600 0.119 0.000 1.057 604 E CA -0.204 56.260 56.400 0.107 0.000 0.866 604 E CB -0.074 29.715 29.700 0.148 0.000 0.916 604 E HN 0.196 nan 8.360 nan 0.000 0.500 605 L N 1.371 122.666 121.223 0.119 0.000 2.720 605 L HA -0.119 4.221 4.340 0.001 0.000 0.289 605 L C -0.499 176.392 176.870 0.034 0.000 1.232 605 L CA 0.206 55.110 54.840 0.106 0.000 0.915 605 L CB 0.469 42.571 42.059 0.071 0.000 1.184 605 L HN -0.112 nan 8.230 nan 0.000 0.491 606 V N 5.214 125.145 119.914 0.028 0.000 2.432 606 V HA 0.387 4.508 4.120 0.001 0.000 0.275 606 V C 0.242 176.254 176.094 -0.137 0.000 1.043 606 V CA 0.030 62.260 62.300 -0.116 0.000 0.925 606 V CB 1.197 32.972 31.823 -0.080 0.000 0.985 606 V HN 0.794 nan 8.190 nan 0.000 0.466 607 S N 3.575 119.114 115.700 -0.268 0.000 2.609 607 S HA 0.419 4.890 4.470 0.001 0.000 0.250 607 S C -0.014 174.431 174.600 -0.260 0.000 1.112 607 S CA -0.542 57.560 58.200 -0.163 0.000 1.102 607 S CB 0.467 63.659 63.200 -0.014 0.000 1.124 607 S HN 0.577 nan 8.310 nan 0.000 0.460 608 Y N 2.344 122.656 120.300 0.019 0.000 2.439 608 Y HA 0.018 4.569 4.550 0.001 0.000 0.292 608 Y C 2.631 178.579 175.900 0.081 0.000 1.130 608 Y CA 1.056 59.176 58.100 0.033 0.000 1.254 608 Y CB 0.254 38.730 38.460 0.026 0.000 1.000 608 Y HN 0.562 nan 8.280 nan 0.000 0.554 609 T N -0.799 113.882 114.554 0.210 0.000 3.037 609 T HA 0.177 4.527 4.350 0.001 0.000 0.251 609 T C 1.449 176.219 174.700 0.117 0.000 1.079 609 T CA 0.655 62.883 62.100 0.212 0.000 1.067 609 T CB 0.024 69.062 68.868 0.284 0.000 0.948 609 T HN 0.224 nan 8.240 nan 0.000 0.496 610 I N -0.675 119.936 120.570 0.068 0.000 4.244 610 I HA 0.250 4.420 4.170 0.001 0.000 0.318 610 I C 2.083 178.203 176.117 0.006 0.000 1.282 610 I CA 0.226 61.528 61.300 0.004 0.000 1.276 610 I CB 0.269 38.263 38.000 -0.010 0.000 1.183 610 I HN -0.048 nan 8.210 nan 0.000 0.431 611 K N 1.318 121.724 120.400 0.009 0.000 2.217 611 K HA 0.041 4.361 4.320 0.001 0.000 0.202 611 K C 1.864 178.460 176.600 -0.005 0.000 1.051 611 K CA 0.987 57.274 56.287 0.001 0.000 0.952 611 K CB 0.107 32.584 32.500 -0.039 0.000 0.736 611 K HN 0.225 nan 8.250 nan 0.000 0.453 612 L N 0.028 121.250 121.223 -0.001 0.000 2.465 612 L HA -0.073 4.267 4.340 0.001 0.000 0.224 612 L C 1.527 178.359 176.870 -0.064 0.000 1.145 612 L CA 0.627 55.460 54.840 -0.012 0.000 0.834 612 L CB 0.076 42.143 42.059 0.014 0.000 0.944 612 L HN 0.085 nan 8.230 nan 0.000 0.451 613 S N -3.122 112.509 115.700 -0.116 0.000 2.665 613 S HA 0.236 4.707 4.470 0.001 0.000 0.240 613 S C 0.383 174.707 174.600 -0.460 0.000 1.081 613 S CA -0.147 57.877 58.200 -0.293 0.000 0.887 613 S CB 0.447 63.431 63.200 -0.359 0.000 0.805 613 S HN 0.304 nan 8.310 nan 0.000 0.486 614 H N 0.835 119.889 119.070 -0.026 0.000 2.946 614 H HA 0.349 4.905 4.556 0.000 0.000 0.365 614 H C -1.511 173.832 175.328 0.025 0.000 1.197 614 H CA -1.068 54.989 56.048 0.014 0.000 1.131 614 H CB 1.034 30.822 29.762 0.044 0.000 1.849 614 H HN 0.111 nan 8.280 nan 0.000 0.555 615 D N 1.960 122.480 120.400 0.200 0.000 2.434 615 D HA 0.020 4.660 4.640 0.001 0.000 0.252 615 D C -1.648 174.755 176.300 0.171 0.000 1.185 615 D CA -1.314 52.767 54.000 0.135 0.000 0.886 615 D CB 1.005 41.866 40.800 0.101 0.000 1.148 615 D HN 0.115 nan 8.370 nan 0.000 0.483 616 P HA -0.057 nan 4.420 nan 0.000 0.220 616 P C 1.277 178.702 177.300 0.207 0.000 1.148 616 P CA 0.879 64.089 63.100 0.183 0.000 0.803 616 P CB 0.167 31.946 31.700 0.131 0.000 0.782 617 I N -0.884 119.762 120.570 0.128 0.000 2.617 617 I HA -0.148 4.023 4.170 0.001 0.000 0.256 617 I C 2.441 178.650 176.117 0.154 0.000 1.167 617 I CA 1.011 62.377 61.300 0.111 0.000 1.469 617 I CB -0.404 37.553 38.000 -0.071 0.000 1.098 617 I HN -0.037 nan 8.210 nan 0.000 0.436 618 E N 0.918 121.198 120.200 0.135 0.000 2.031 618 E HA -0.309 4.041 4.350 0.001 0.000 0.193 618 E C 2.244 178.919 176.600 0.126 0.000 0.994 618 E CA 1.664 58.140 56.400 0.127 0.000 0.800 618 E CB -0.281 29.492 29.700 0.122 0.000 0.752 618 E HN 0.499 nan 8.360 nan 0.000 0.447 619 Y N 0.258 120.546 120.300 -0.020 0.000 2.165 619 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 619 Y C 2.115 178.020 175.900 0.009 0.000 1.155 619 Y CA 1.503 59.548 58.100 -0.092 0.000 1.164 619 Y CB -0.132 38.281 38.460 -0.078 0.000 0.978 619 Y HN 0.199 nan 8.280 nan 0.000 0.513 620 L N 0.199 121.502 121.223 0.134 0.000 2.083 620 L HA -0.202 4.138 4.340 0.001 0.000 0.209 620 L C 2.026 178.912 176.870 0.027 0.000 1.083 620 L CA 1.600 56.478 54.840 0.063 0.000 0.752 620 L CB -0.619 41.583 42.059 0.239 0.000 0.899 620 L HN 0.348 nan 8.230 nan 0.000 0.433 621 L N -0.992 120.303 121.223 0.120 0.000 2.275 621 L HA -0.177 4.164 4.340 0.001 0.000 0.215 621 L C 2.307 179.165 176.870 -0.021 0.000 1.119 621 L CA 0.925 55.828 54.840 0.104 0.000 0.790 621 L CB -0.291 41.885 42.059 0.194 0.000 0.919 621 L HN 0.380 nan 8.230 nan 0.000 0.443 622 E N -0.686 119.462 120.200 -0.086 0.000 2.076 622 E HA -0.180 4.170 4.350 0.001 0.000 0.190 622 E C 2.174 178.671 176.600 -0.172 0.000 0.979 622 E CA 0.611 56.937 56.400 -0.124 0.000 0.807 622 E CB 0.099 29.702 29.700 -0.162 0.000 0.761 622 E HN 0.494 nan 8.360 nan 0.000 0.454 623 Q N 0.290 119.941 119.800 -0.248 0.000 2.124 623 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 623 Q C 2.202 178.081 176.000 -0.203 0.000 0.977 623 Q CA 0.981 56.644 55.803 -0.234 0.000 0.850 623 Q CB -0.036 28.532 28.738 -0.284 0.000 0.901 623 Q HN 0.340 nan 8.270 nan 0.000 0.429 624 I N 1.223 121.668 120.570 -0.209 0.000 2.226 624 I HA -0.309 3.861 4.170 0.001 0.000 0.245 624 I C 2.344 178.347 176.117 -0.190 0.000 1.100 624 I CA 1.383 62.525 61.300 -0.263 0.000 1.374 624 I CB -0.256 37.507 38.000 -0.394 0.000 1.057 624 I HN 0.286 nan 8.210 nan 0.000 0.413 625 Q N 0.066 119.790 119.800 -0.127 0.000 2.541 625 Q HA -0.076 4.265 4.340 0.001 0.000 0.215 625 Q C 0.895 176.848 176.000 -0.078 0.000 0.977 625 Q CA 0.864 56.618 55.803 -0.081 0.000 0.934 625 Q CB -0.302 28.412 28.738 -0.040 0.000 0.988 625 Q HN 0.425 nan 8.270 nan 0.000 0.521 626 N N 0.080 118.720 118.700 -0.100 0.000 2.205 626 N HA 0.212 4.952 4.740 0.001 0.000 0.201 626 N C 0.074 175.529 175.510 -0.091 0.000 1.128 626 N CA -0.046 52.953 53.050 -0.085 0.000 0.867 626 N CB 0.465 38.903 38.487 -0.083 0.000 0.996 626 N HN 0.213 nan 8.380 nan 0.000 0.503 650 D N 2.036 122.397 120.400 -0.066 0.000 2.599 650 D HA 0.230 4.870 4.640 0.001 0.000 0.249 650 D C 0.372 176.581 176.300 -0.152 0.000 1.313 650 D CA -0.186 53.737 54.000 -0.128 0.000 0.815 650 D CB 0.008 40.733 40.800 -0.125 0.000 1.077 650 D HN 0.486 nan 8.370 nan 0.000 0.492 651 D N 0.286 120.589 120.400 -0.163 0.000 2.144 651 D HA -0.096 4.545 4.640 0.001 0.000 0.199 651 D C 1.775 177.944 176.300 -0.219 0.000 0.984 651 D CA 0.647 54.539 54.000 -0.180 0.000 0.834 651 D CB 0.272 40.955 40.800 -0.194 0.000 0.955 651 D HN 0.107 nan 8.370 nan 0.000 0.465 652 L N 0.110 121.145 121.223 -0.314 0.000 2.068 652 L HA 0.054 4.394 4.340 0.001 0.000 0.204 652 L C 1.790 178.566 176.870 -0.157 0.000 1.076 652 L CA 1.129 55.845 54.840 -0.207 0.000 0.753 652 L CB -0.414 41.558 42.059 -0.145 0.000 0.910 652 L HN 0.004 nan 8.230 nan 0.000 0.439 653 I N -0.457 119.982 120.570 -0.219 0.000 2.394 653 I HA -0.203 3.968 4.170 0.001 0.000 0.251 653 I C 2.211 178.106 176.117 -0.370 0.000 1.136 653 I CA 1.388 62.503 61.300 -0.308 0.000 1.425 653 I CB -0.282 37.512 38.000 -0.344 0.000 1.079 653 I HN 0.257 nan 8.210 nan 0.000 0.425 654 I N 0.348 120.750 120.570 -0.280 0.000 2.286 654 I HA -0.267 3.903 4.170 0.001 0.000 0.248 654 I C 2.572 178.513 176.117 -0.293 0.000 1.115 654 I CA 1.202 62.332 61.300 -0.282 0.000 1.392 654 I CB -0.713 37.182 38.000 -0.175 0.000 1.065 654 I HN 0.244 nan 8.210 nan 0.000 0.418 655 A N 0.534 123.282 122.820 -0.120 0.000 1.877 655 A HA -0.142 4.178 4.320 0.001 0.000 0.216 655 A C 2.433 179.961 177.584 -0.094 0.000 1.186 655 A CA 1.714 53.770 52.037 0.033 0.000 0.620 655 A CB -0.956 18.204 19.000 0.267 0.000 0.822 655 A HN 0.228 nan 8.150 nan 0.000 0.443 656 V N 0.278 120.120 119.914 -0.121 0.000 2.407 656 V HA -0.258 3.863 4.120 0.001 0.000 0.248 656 V C 2.393 178.341 176.094 -0.243 0.000 1.055 656 V CA 1.901 64.142 62.300 -0.098 0.000 1.049 656 V CB -0.683 31.075 31.823 -0.108 0.000 0.662 656 V HN 0.561 nan 8.190 nan 0.000 0.455 657 I N -0.687 119.589 120.570 -0.491 0.000 2.226 657 I HA -0.246 3.924 4.170 0.001 0.000 0.245 657 I C 2.471 178.411 176.117 -0.294 0.000 1.100 657 I CA 1.380 62.378 61.300 -0.504 0.000 1.374 657 I CB -0.310 37.317 38.000 -0.621 0.000 1.057 657 I HN 0.265 nan 8.210 nan 0.000 0.413 658 M N 0.211 119.536 119.600 -0.458 0.000 2.254 658 M HA -0.042 4.438 4.480 0.001 0.000 0.265 658 M C 2.558 178.716 176.300 -0.237 0.000 1.066 658 M CA 1.439 56.436 55.300 -0.504 0.000 1.123 658 M CB -1.397 30.482 32.600 -1.202 0.000 1.388 658 M HN 0.250 nan 8.290 nan 0.000 0.425 659 A N 0.945 123.682 122.820 -0.138 0.000 1.902 659 A HA -0.149 4.172 4.320 0.001 0.000 0.217 659 A C 2.389 179.996 177.584 0.037 0.000 1.181 659 A CA 2.506 54.596 52.037 0.089 0.000 0.623 659 A CB -1.188 17.927 19.000 0.192 0.000 0.818 659 A HN 0.584 nan 8.150 nan 0.000 0.443 660 T N -3.039 111.512 114.554 -0.004 0.000 2.674 660 T HA -0.291 4.060 4.350 0.001 0.000 0.265 660 T C 1.891 176.471 174.700 -0.199 0.000 1.039 660 T CA 1.662 63.681 62.100 -0.135 0.000 1.150 660 T CB -0.823 67.986 68.868 -0.099 0.000 0.864 660 T HN 0.474 nan 8.240 nan 0.000 0.427 661 Y N 1.695 121.879 120.300 -0.194 0.000 2.193 661 Y HA -0.059 4.491 4.550 0.000 0.000 0.285 661 Y C 2.003 177.854 175.900 -0.082 0.000 1.166 661 Y CA 1.022 59.049 58.100 -0.122 0.000 1.181 661 Y CB -0.516 37.888 38.460 -0.093 0.000 0.976 661 Y HN 0.145 nan 8.280 nan 0.000 0.520 662 L N -0.573 120.617 121.223 -0.055 0.000 2.465 662 L HA -0.141 4.199 4.340 0.001 0.000 0.224 662 L C 2.260 179.052 176.870 -0.130 0.000 1.145 662 L CA 0.809 55.586 54.840 -0.105 0.000 0.834 662 L CB -1.337 40.745 42.059 0.040 0.000 0.944 662 L HN 0.443 nan 8.230 nan 0.000 0.451 663 C N -0.918 118.133 119.300 -0.415 0.000 2.419 663 C HA -0.116 4.345 4.460 0.001 0.000 0.281 663 C C 1.335 176.185 174.990 -0.233 0.000 1.336 663 C CA -0.463 58.054 59.018 -0.835 0.000 1.770 663 C CB -0.747 26.769 27.740 -0.373 0.000 1.929 663 C HN 0.449 nan 8.230 nan 0.000 0.509 664 D N 0.949 121.329 120.400 -0.033 0.000 2.493 664 D HA -0.054 4.587 4.640 0.001 0.000 0.240 664 D C 0.653 176.993 176.300 0.066 0.000 1.142 664 D CA 0.501 54.513 54.000 0.021 0.000 0.872 664 D CB 0.440 41.193 40.800 -0.077 0.000 1.173 664 D HN 0.268 nan 8.370 nan 0.000 0.467 665 D N 2.804 123.231 120.400 0.045 0.000 2.263 665 D HA -0.232 4.408 4.640 0.001 0.000 0.193 665 D C 1.702 177.990 176.300 -0.020 0.000 1.013 665 D CA 0.958 54.984 54.000 0.043 0.000 0.892 665 D CB 0.062 40.878 40.800 0.028 0.000 0.909 665 D HN 0.420 nan 8.370 nan 0.000 0.449 666 I N -0.002 120.470 120.570 -0.163 0.000 2.567 666 I HA -0.189 3.981 4.170 0.001 0.000 0.257 666 I C 1.398 177.350 176.117 -0.274 0.000 1.184 666 I CA 1.394 62.539 61.300 -0.258 0.000 1.451 666 I CB -0.552 37.245 38.000 -0.339 0.000 1.089 666 I HN 0.236 nan 8.210 nan 0.000 0.441 667 H N -1.136 117.992 119.070 0.096 0.000 2.553 667 H HA 0.316 4.872 4.556 0.001 0.000 0.265 667 H C 2.138 177.617 175.328 0.252 0.000 0.964 667 H CA 0.579 56.734 56.048 0.179 0.000 1.156 667 H CB 0.030 29.966 29.762 0.290 0.000 1.411 667 H HN 0.230 nan 8.280 nan 0.000 0.558 668 A N 1.251 124.259 122.820 0.313 0.000 1.940 668 A HA -0.177 4.143 4.320 0.001 0.000 0.219 668 A C 1.768 179.519 177.584 0.279 0.000 1.176 668 A CA 1.740 53.988 52.037 0.353 0.000 0.631 668 A CB -0.533 18.592 19.000 0.209 0.000 0.814 668 A HN 0.321 nan 8.150 nan 0.000 0.446 669 I N -0.793 119.857 120.570 0.132 0.000 2.830 669 I HA -0.081 4.089 4.170 0.001 0.000 0.263 669 I C 2.012 178.099 176.117 -0.051 0.000 1.230 669 I CA 0.597 61.923 61.300 0.043 0.000 1.480 669 I CB -0.543 37.461 38.000 0.007 0.000 1.095 669 I HN 0.082 nan 8.210 nan 0.000 0.455 670 R N 0.662 121.070 120.500 -0.154 0.000 2.280 670 R HA 0.077 4.418 4.340 0.001 0.000 0.207 670 R C -0.028 175.922 176.300 -0.583 0.000 1.043 670 R CA 0.319 56.106 56.100 -0.522 0.000 1.006 670 R CB -0.545 29.127 30.300 -1.047 0.000 0.885 670 R HN 0.277 nan 8.270 nan 0.000 0.467 671 F N 0.972 120.882 119.950 -0.067 0.000 2.421 671 F HA 0.327 4.854 4.527 0.001 0.000 0.358 671 F C 0.798 176.592 175.800 -0.010 0.000 1.115 671 F CA -0.369 57.647 58.000 0.028 0.000 1.160 671 F CB 0.747 39.784 39.000 0.061 0.000 1.123 671 F HN -0.292 nan 8.300 nan 0.000 0.508 672 R N 1.297 121.876 120.500 0.132 0.000 2.808 672 R HA 0.721 5.061 4.340 0.001 0.000 0.272 672 R C -1.021 175.330 176.300 0.084 0.000 0.995 672 R CA -0.735 55.349 56.100 -0.026 0.000 0.917 672 R CB 1.702 31.834 30.300 -0.279 0.000 1.217 672 R HN 0.390 nan 8.270 nan 0.000 0.471 673 V N 0.000 119.948 119.914 0.056 0.000 2.409 673 V HA 0.000 4.120 4.120 0.001 0.000 0.244 673 V CA 0.000 62.374 62.300 0.124 0.000 1.235 673 V CB 0.000 31.861 31.823 0.063 0.000 1.184 673 V HN 0.000 nan 8.190 nan 0.000 0.556